1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 361970
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: N1(C(=O)CSc2ccncc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C22H28N4OS/c27-22(18-28-21-8-10-23-11-9-21)26-12-4-7-20(17-26)25-15-13-24(14-16-25)19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-18H2
• InChIKey: FACHVKDWMXLWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: 1-phenyl-4-{1-[(4-pyridinylthio)acetyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.832516
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3939572
• LogD (pH = 7.4): 2.0985928
• Log P: 2.4132984
• Molar Refractivity: 116.2867 cm^3
• Polarizability: 44.74993 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -2.85
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5